BaNa4F8
Alexandria ALEXAlex-ID: agm006085992 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_10_spg166
NaF3 NaF BaF2
2023-08-30 09:37:26.903239
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006085992).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006085992
data_agm006085992
_cell_length_a 6.92785
_cell_length_b 6.92784
_cell_length_c 7.38273
_cell_angle_alpha 89.99931
_cell_angle_beta 117.98237
_cell_angle_gamma 120.00024
_cell_volume 257.92371
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.00000 0.50000 0.50000 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.50000 1.00000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Na4 Na 0.50000 0.00000 0.00000 1.00000
F1 F 0.44299 0.72149 0.16448 1.00000
F2 F 0.55701 0.27851 0.83552 1.00000
F3 F 0.48625 0.24312 0.19688 1.00000
F4 F 0.04624 0.28937 0.80312 1.00000
F5 F 0.51375 0.75688 0.80312 1.00000
F6 F 0.04624 0.75687 0.80311 1.00000
F7 F 0.95376 0.24313 0.19689 1.00000
F8 F 0.95376 0.71063 0.19688 1.00000
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